Compound ID	CDAMM02294
Common name	Shizukaol J
IUPAC name	methyl 2-(2-hydroxy-1b,6-dimethyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-4-yl)-3-[2-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)-1b-methyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-6-yl]-2-methylpropanoate
Molecular formula	C₃₂H₃₆O₈

Experimental data

Retention time	7.32
Adduct	[M+H]+
Actual mz	549.248
Theoretical mz	549.248
Error	0.14
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8718

Identifiers and class information

Inchi key	UPYQSOJNCPYAPV-DMHDPZNENA-N
Smiles	O=C(OC)C(=C)C1=CC2=C(CC(C(=O)OC)(C3=CC4=C(C)C5CC5C4(C)C(O)C3=O)C)C6CC6C2(C)C(O)C1=O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00040298
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162910148
PlantCyc ID
UNPD ID	UNPD169316
Coconut ID	CNP0178910
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	8
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	548.632
Computed dipole moment(dipole)	7.071
Total solvent accessible surface area (SASA)	851.514
Hydrophobic component of SASA (FOSA)	617.073
Hydrophilic component of SASA (FISA)	196.268
Pie component of the SASA (PISA)	38.173
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1661.04
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	11.4
Free energy of solvation of dipole (dip^2/V)	0.0301037
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0189334
Globularity descriptor (glob)	0.796575
Predicted polarizability in cubic angstroms (QPpolrz)	55.549
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.717
Predicted octanol/gas partition coefficient (QPlogPoct)	28.036
Predicted water/gas partition coefficient (QPlogPw)	15.756
Predicted octanol/water partition coefficient (QPlogPo/w)	3.506
Predicted aqueous solubility (QPlogS)	-6.171
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.937
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.006
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	136.362
Predicted brain/blood partition coefficient (QPlogBB)	-1.981
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	57.419
Predicted skin permeability, log Kp (QPlogKp)	-4.234
PM3 calculated ionization potential (IP(ev))	9.101
PM3 calculated electron affinity (EA(eV))	0.849
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.503
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	72.724
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	0
Van der Waals surface area (PSA)	149.101
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names